Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/113997/Gau-9122.inp" -scrdir="/scratch/webmo-13362/113997/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9123. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------------- C5H11Br 3-bromopentane ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 Br 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53049 B2 1.52729 B3 1.52729 B4 1.53049 B5 1.09528 B6 1.09385 B7 1.09692 B8 1.10078 B9 1.0971 B10 2.01451 B11 1.09383 B12 1.10078 B13 1.0971 B14 1.09528 B15 1.09692 B16 1.09385 A1 115.02799 A2 113.86965 A3 115.02799 A4 110.61532 A5 110.99787 A6 111.08946 A7 106.46383 A8 108.94901 A9 109.11908 A10 110.77236 A11 109.22743 A12 110.29307 A13 110.61532 A14 111.08946 A15 110.99787 D1 174.51272 D2 -174.51272 D3 178.05068 D4 -61.69613 D5 58.40439 D6 -53.3837 D7 61.08518 D8 -63.31455 D9 48.87642 D10 119.61048 D11 -123.69297 D12 -178.05068 D13 -58.40439 D14 61.69613 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.530490 3 6 0 1.383876 0.000000 2.176625 4 6 0 1.355709 0.133555 3.697800 5 6 0 2.728191 0.268762 4.361435 6 1 0 2.622257 0.394129 5.444346 7 1 0 3.341965 -0.617594 4.176609 8 1 0 3.269390 1.140991 3.974722 9 1 0 0.755211 1.028631 3.921322 10 1 0 0.811177 -0.720010 4.120347 11 35 0 2.343368 -1.700650 1.681236 12 1 0 2.019948 0.770414 1.731271 13 1 0 -0.513558 0.903641 1.892998 14 1 0 -0.570833 -0.856156 1.910990 15 1 0 -1.024550 0.034871 -0.385639 16 1 0 0.536204 0.871737 -0.394698 17 1 0 0.484205 -0.899121 -0.391963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530490 0.000000 3 C 2.579304 1.527286 0.000000 4 C 3.940750 2.559886 1.527286 0.000000 5 C 5.151444 3.940750 2.579304 1.530490 0.000000 6 H 6.055781 4.727562 3.516664 2.173124 1.095279 7 H 5.384628 4.307215 2.866264 2.176855 1.093850 8 H 5.271545 4.238519 2.844324 2.180319 1.096917 9 H 4.123735 2.710074 2.120676 1.100782 2.159572 10 H 4.260714 2.807808 2.150454 1.097102 2.170423 11 Br 3.348154 2.899363 2.014509 2.899363 3.348154 12 H 2.769662 2.171184 1.093831 2.171184 2.769662 13 H 2.159572 1.100782 2.120676 2.710074 4.123735 14 H 2.170423 1.097102 2.150454 2.807808 4.260714 15 H 1.095279 2.173124 3.516664 4.727562 6.055781 16 H 1.096917 2.180319 2.844324 4.238519 5.271545 17 H 1.093850 2.176855 2.866264 4.307215 5.384628 6 7 8 9 10 6 H 0.000000 7 H 1.774464 0.000000 8 H 1.770983 1.771623 0.000000 9 H 2.491598 3.076772 2.517255 0.000000 10 H 2.504853 2.533484 3.086640 1.760821 0.000000 11 Br 4.315886 2.897773 3.767296 3.871589 3.042783 12 H 3.780383 3.107084 2.594515 2.542156 3.064339 13 H 4.764978 4.732240 4.324420 2.395724 3.058145 14 H 4.923784 4.527685 4.795301 3.058145 2.609550 15 H 6.886000 6.348722 6.218856 4.764978 4.923784 16 H 6.218856 5.566619 5.160876 4.324420 4.795301 17 H 6.348722 5.396100 5.566619 4.732240 4.527685 11 12 13 14 15 11 Br 0.000000 12 H 2.492641 0.000000 13 H 3.871589 2.542156 0.000000 14 H 3.042783 3.064339 1.760821 0.000000 15 H 4.315886 3.780383 2.491598 2.504853 0.000000 16 H 3.767296 2.594515 2.517255 3.086640 1.770983 17 H 2.897773 3.107084 3.076772 2.533484 1.774464 16 17 16 H 0.000000 17 H 1.771623 0.000000 Stoichiometry C5H11Br Framework group CS[SG(CHBr),X(C4H10)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884203 0.254495 2.575722 2 6 0 -0.884203 1.068962 1.279943 3 6 0 -0.748530 0.246805 0.000000 4 6 0 -0.884203 1.068962 -1.279943 5 6 0 -0.884203 0.254495 -2.575722 6 1 0 -1.019351 0.909628 -3.443000 7 1 0 0.058057 -0.287436 -2.698050 8 1 0 -1.699172 -0.479692 -2.580438 9 1 0 -1.833839 1.619575 -1.197862 10 1 0 -0.088135 1.823477 -1.304775 11 35 0 1.037994 -0.684096 0.000000 12 1 0 -1.452873 -0.590074 0.000000 13 1 0 -1.833839 1.619575 1.197862 14 1 0 -0.088135 1.823477 1.304775 15 1 0 -1.019351 0.909628 3.443000 16 1 0 -1.699172 -0.479692 2.580438 17 1 0 0.058057 -0.287436 2.698050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2588987 1.8514921 1.0880549 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 127 basis functions, 267 primitive gaussians, 127 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.7531187964 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T EigKep= 1.05D-03 NBF= 75 52 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 75 52 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=49669727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2768.88148669 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.88655 -61.84856 -56.36873 -56.36528 -56.36512 Alpha occ. eigenvalues -- -10.24503 -10.19631 -10.19631 -10.17759 -10.17759 Alpha occ. eigenvalues -- -8.55921 -6.51220 -6.50048 -6.50043 -2.62792 Alpha occ. eigenvalues -- -2.62468 -2.62463 -2.61528 -2.61527 -0.83353 Alpha occ. eigenvalues -- -0.76055 -0.73712 -0.67582 -0.61018 -0.57549 Alpha occ. eigenvalues -- -0.47714 -0.45402 -0.44170 -0.42224 -0.40093 Alpha occ. eigenvalues -- -0.38060 -0.36172 -0.34741 -0.34523 -0.33832 Alpha occ. eigenvalues -- -0.32636 -0.26462 -0.26457 Alpha virt. eigenvalues -- 0.00395 0.08591 0.11282 0.11836 0.13325 Alpha virt. eigenvalues -- 0.15435 0.16447 0.16530 0.17205 0.18617 Alpha virt. eigenvalues -- 0.18955 0.19613 0.21249 0.22770 0.25027 Alpha virt. eigenvalues -- 0.26455 0.32664 0.43187 0.43512 0.45348 Alpha virt. eigenvalues -- 0.46519 0.47728 0.50228 0.51034 0.52706 Alpha virt. eigenvalues -- 0.54748 0.56244 0.58751 0.58813 0.63693 Alpha virt. eigenvalues -- 0.65447 0.66270 0.67465 0.72820 0.76628 Alpha virt. eigenvalues -- 0.76910 0.81660 0.84995 0.88160 0.89220 Alpha virt. eigenvalues -- 0.89913 0.90472 0.90809 0.92640 0.92661 Alpha virt. eigenvalues -- 0.94053 0.95514 0.97755 0.98967 0.99756 Alpha virt. eigenvalues -- 1.05555 1.11813 1.32916 1.40617 1.43544 Alpha virt. eigenvalues -- 1.50705 1.53468 1.56461 1.61169 1.67057 Alpha virt. eigenvalues -- 1.76640 1.81028 1.89081 1.90186 1.91488 Alpha virt. eigenvalues -- 1.96510 1.98766 1.99679 2.00304 2.08656 Alpha virt. eigenvalues -- 2.15550 2.22551 2.27409 2.29855 2.32615 Alpha virt. eigenvalues -- 2.37617 2.39445 2.40732 2.56896 2.57435 Alpha virt. eigenvalues -- 2.72893 2.76739 4.10535 4.20233 4.30860 Alpha virt. eigenvalues -- 4.41028 4.52993 8.67166 73.64134 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.88655 -61.84856 -56.36873 -56.36528 -56.36512 1 1 C 1S 0.00000 -0.00004 -0.00006 0.00001 -0.00005 2 2S -0.00004 -0.00035 -0.00009 0.00001 -0.00020 3 2PX 0.00001 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-0.038659 -0.003825 -0.000009 -0.000006 14 H -0.036191 0.373138 -0.038603 -0.004422 -0.000025 0.000002 15 H 0.371089 -0.027958 0.004191 -0.000103 0.000001 0.000000 16 H 0.376648 -0.036438 -0.004741 0.000057 -0.000001 0.000000 17 H 0.378196 -0.033651 -0.006437 0.000128 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000002 -0.000001 -0.000009 -0.000025 -0.011509 -0.003764 2 C 0.000128 0.000057 -0.003825 -0.004422 -0.051370 -0.046024 3 C -0.006437 -0.004741 -0.038659 -0.038603 0.250890 0.365326 4 C -0.033651 -0.036438 0.360406 0.373138 -0.051370 -0.046024 5 C 0.378196 0.376648 -0.037972 -0.036191 -0.011509 -0.003764 6 H -0.027600 -0.030895 -0.002743 -0.002950 0.000222 -0.000054 7 H 0.530878 -0.029472 0.004911 -0.003716 0.013757 -0.000098 8 H -0.029472 0.576178 -0.003848 0.004950 0.000005 0.005106 9 H 0.004911 -0.003848 0.605768 -0.034411 0.005369 -0.001902 10 H -0.003716 0.004950 -0.034411 0.578301 -0.001646 0.005964 11 Br 0.013757 0.000005 0.005369 -0.001646 35.061634 -0.045960 12 H -0.000098 0.005106 -0.001902 0.005964 -0.045960 0.591046 13 H -0.000006 0.000003 0.005352 -0.000094 0.005369 -0.001902 14 H 0.000006 0.000006 -0.000094 0.004646 -0.001646 0.005964 15 H 0.000000 0.000000 -0.000006 0.000002 0.000222 -0.000054 16 H 0.000000 -0.000002 0.000003 0.000006 0.000005 0.005106 17 H -0.000001 0.000000 -0.000006 0.000006 0.013757 -0.000098 13 14 15 16 17 1 C -0.037972 -0.036191 0.371089 0.376648 0.378196 2 C 0.360406 0.373138 -0.027958 -0.036438 -0.033651 3 C -0.038659 -0.038603 0.004191 -0.004741 -0.006437 4 C -0.003825 -0.004422 -0.000103 0.000057 0.000128 5 C -0.000009 -0.000025 0.000001 -0.000001 0.000002 6 H -0.000006 0.000002 0.000000 0.000000 0.000000 7 H -0.000006 0.000006 0.000000 0.000000 -0.000001 8 H 0.000003 0.000006 0.000000 -0.000002 0.000000 9 H 0.005352 -0.000094 -0.000006 0.000003 -0.000006 10 H -0.000094 0.004646 0.000002 0.000006 0.000006 11 Br 0.005369 -0.001646 0.000222 0.000005 0.013757 12 H -0.001902 0.005964 -0.000054 0.005106 -0.000098 13 H 0.605768 -0.034411 -0.002743 -0.003848 0.004911 14 H -0.034411 0.578301 -0.002950 0.004950 -0.003716 15 H -0.002743 -0.002950 0.570351 -0.030895 -0.027600 16 H -0.003848 0.004950 -0.030895 0.576178 -0.029472 17 H 0.004911 -0.003716 -0.027600 -0.029472 0.530878 Mulliken charges: 1 1 C -0.450516 2 C -0.253079 3 C -0.105139 4 C -0.253079 5 C -0.450516 6 H 0.146451 7 H 0.173102 8 H 0.142444 9 H 0.141665 10 H 0.155046 11 Br -0.176220 12 H 0.171130 13 H 0.141665 14 H 0.155046 15 H 0.146451 16 H 0.142444 17 H 0.173102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011482 2 C 0.043633 3 C 0.065990 4 C 0.043633 5 C 0.011482 11 Br -0.176220 Electronic spatial extent (au): = 1111.9551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8838 Y= 1.1875 Z= 0.0000 Tot= 2.2268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8861 YY= -51.6343 ZZ= -50.9060 XY= -0.0973 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2560 YY= -0.4922 ZZ= 0.2361 XY= -0.0973 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.7243 YYY= -19.1827 ZZZ= 0.0000 XYY= 10.3669 XXY= -8.6619 XXZ= 0.0000 XZZ= 10.0605 YZZ= -4.2526 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.0030 YYYY= -248.8482 ZZZZ= -822.9461 XXXY= 84.5740 XXXZ= 0.0000 YYYX= 90.2005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.7964 XXZZ= -198.5595 YYZZ= -175.7103 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 27.6288 N-N= 4.327531187964D+02 E-N=-7.454768605607D+03 KE= 2.751104357800D+03 Symmetry A' KE= 2.293843328111D+03 Symmetry A" KE= 4.572610296886D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.886547 583.651246 2 O -61.848565 119.567302 3 O -56.368729 117.123313 4 O -56.365278 117.139189 5 O -56.365119 117.146844 6 O -10.245031 15.889811 7 O -10.196312 15.885096 8 O -10.196307 15.884630 9 O -10.177589 15.882531 10 O -10.177588 15.882342 11 O -8.559206 27.617263 12 O -6.512200 26.128502 13 O -6.500483 26.145412 14 O -6.500428 26.148931 15 O -2.627916 21.385845 16 O -2.624682 21.395250 17 O -2.624629 21.395829 18 O -2.615282 21.402953 19 O -2.615274 21.403261 20 O -0.833531 1.629427 21 O -0.760545 1.349842 22 O -0.737117 2.986471 23 O -0.675816 1.698973 24 O -0.610177 1.385744 25 O -0.575492 1.406115 26 O -0.477137 1.106406 27 O -0.454024 1.021324 28 O -0.441700 0.936067 29 O -0.422239 1.207246 30 O -0.400933 1.076192 31 O -0.380602 1.225634 32 O -0.361724 1.169945 33 O -0.347413 1.196763 34 O -0.345232 1.089075 35 O -0.338320 1.398798 36 O -0.326363 1.780153 37 O -0.264616 2.383473 38 O -0.264570 2.428982 39 V 0.003949 2.223032 40 V 0.085914 0.948033 41 V 0.112822 1.039169 42 V 0.118364 0.897726 43 V 0.133245 1.099644 44 V 0.154351 1.163576 45 V 0.164466 1.030589 46 V 0.165302 0.938717 47 V 0.172052 0.967677 48 V 0.186175 0.996420 49 V 0.189549 1.085131 50 V 0.196133 1.008019 51 V 0.212494 1.521200 52 V 0.227700 1.438326 53 V 0.250270 1.475550 54 V 0.264547 1.605826 55 V 0.326635 1.671418 56 V 0.431866 1.879565 57 V 0.435124 1.903735 58 V 0.453484 1.901393 59 V 0.465187 2.000300 60 V 0.477278 2.619869 61 V 0.502283 2.274212 62 V 0.510341 2.603658 63 V 0.527065 2.776696 64 V 0.547480 1.848300 65 V 0.562441 2.397102 66 V 0.587508 1.973002 67 V 0.588133 2.095362 68 V 0.636934 2.705656 69 V 0.654472 2.339240 70 V 0.662704 2.303702 71 V 0.674648 2.601063 72 V 0.728203 2.531508 73 V 0.766285 2.575882 74 V 0.769099 2.524959 75 V 0.816605 2.771595 76 V 0.849949 2.540331 77 V 0.881602 2.517959 78 V 0.892199 2.488427 79 V 0.899134 2.524530 80 V 0.904723 2.628891 81 V 0.908092 2.613881 82 V 0.926398 2.617794 83 V 0.926610 2.306166 84 V 0.940530 2.449403 85 V 0.955144 2.512329 86 V 0.977548 2.759938 87 V 0.989672 2.655075 88 V 0.997564 2.466829 89 V 1.055552 2.137150 90 V 1.118127 2.709901 91 V 1.329157 2.403101 92 V 1.406170 2.584718 93 V 1.435437 2.593328 94 V 1.507051 2.476391 95 V 1.534682 2.863032 96 V 1.564613 2.802887 97 V 1.611686 5.913201 98 V 1.670567 2.859936 99 V 1.766403 3.231485 100 V 1.810276 2.979176 101 V 1.890811 3.377426 102 V 1.901856 3.092433 103 V 1.914882 3.278576 104 V 1.965105 3.318262 105 V 1.987656 3.326019 106 V 1.996792 3.338881 107 V 2.003035 3.368084 108 V 2.086564 3.360380 109 V 2.155501 3.523251 110 V 2.225506 3.639438 111 V 2.274087 3.664911 112 V 2.298551 3.668341 113 V 2.326150 3.671289 114 V 2.376172 3.740103 115 V 2.394446 3.777945 116 V 2.407321 3.784932 117 V 2.568959 4.213634 118 V 2.574350 4.194078 119 V 2.728930 4.312210 120 V 2.767393 4.353036 121 V 4.105353 10.195248 122 V 4.202329 10.279231 123 V 4.308604 10.355066 124 V 4.410282 10.340145 125 V 4.529926 10.449636 126 V 8.671661 33.398566 127 V 73.641339 339.139614 Total kinetic energy from orbitals= 2.751104357800D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/113997/Gau-9123.EIn" output file "/scratch/webmo-13362/113997/Gau-9123.EOu" message file "/scratch/webmo-13362/113997/Gau-9123.EMs" fchk file "/scratch/webmo-13362/113997/Gau-9123.EFC" mat. el file "/scratch/webmo-13362/113997/Gau-9123.EUF" Writing Wrt12E file "/scratch/webmo-13362/113997/Gau-9123.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 8128 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C5H11Br 3-bromopentane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.17757 2 C 1 s Val( 2s) 1.10562 -0.18385 3 C 1 s Ryd( 3s) 0.00030 1.27063 4 C 1 s Ryd( 4s) 0.00003 4.25164 5 C 1 px Val( 2p) 1.24964 -0.07988 6 C 1 px Ryd( 3p) 0.00127 0.65183 7 C 1 py Val( 2p) 1.19414 -0.07111 8 C 1 py Ryd( 3p) 0.00147 0.63766 9 C 1 pz Val( 2p) 1.12053 -0.06057 10 C 1 pz Ryd( 3p) 0.00175 0.61974 11 C 1 dxy Ryd( 3d) 0.00154 2.16655 12 C 1 dxz Ryd( 3d) 0.00014 1.83174 13 C 1 dyz Ryd( 3d) 0.00112 2.20773 14 C 1 dx2y2 Ryd( 3d) 0.00040 1.90049 15 C 1 dz2 Ryd( 3d) 0.00098 2.11213 16 C 2 s Cor( 1s) 2.00000 -10.19629 17 C 2 s Val( 2s) 1.04033 -0.17418 18 C 2 s Ryd( 3s) 0.00090 1.38240 19 C 2 s Ryd( 4s) 0.00005 4.31122 20 C 2 px Val( 2p) 1.24135 -0.09237 21 C 2 px Ryd( 3p) 0.00352 0.79938 22 C 2 py Val( 2p) 1.14832 -0.07754 23 C 2 py Ryd( 3p) 0.00141 0.64392 24 C 2 pz Val( 2p) 1.03419 -0.05626 25 C 2 pz Ryd( 3p) 0.00180 0.67513 26 C 2 dxy Ryd( 3d) 0.00166 2.17082 27 C 2 dxz Ryd( 3d) 0.00023 1.86732 28 C 2 dyz Ryd( 3d) 0.00084 2.24510 29 C 2 dx2y2 Ryd( 3d) 0.00039 1.92228 30 C 2 dz2 Ryd( 3d) 0.00112 2.17788 31 C 3 s Cor( 1s) 2.00000 -10.24499 32 C 3 s Val( 2s) 1.05582 -0.22292 33 C 3 s Ryd( 3s) 0.00175 1.30823 34 C 3 s Ryd( 4s) 0.00003 4.24861 35 C 3 px Val( 2p) 0.98450 -0.13683 36 C 3 px Ryd( 3p) 0.00331 0.81399 37 C 3 py Val( 2p) 1.12698 -0.10577 38 C 3 py Ryd( 3p) 0.00382 0.73590 39 C 3 pz Val( 2p) 1.06494 -0.08350 40 C 3 pz Ryd( 3p) 0.00435 0.74103 41 C 3 dxy Ryd( 3d) 0.00201 2.04504 42 C 3 dxz Ryd( 3d) 0.00051 1.87118 43 C 3 dyz Ryd( 3d) 0.00092 2.25399 44 C 3 dx2y2 Ryd( 3d) 0.00077 1.87510 45 C 3 dz2 Ryd( 3d) 0.00130 2.16963 46 C 4 s Cor( 1s) 2.00000 -10.19629 47 C 4 s Val( 2s) 1.04033 -0.17418 48 C 4 s Ryd( 3s) 0.00090 1.38240 49 C 4 s Ryd( 4s) 0.00005 4.31122 50 C 4 px Val( 2p) 1.24135 -0.09237 51 C 4 px Ryd( 3p) 0.00352 0.79938 52 C 4 py Val( 2p) 1.14832 -0.07754 53 C 4 py Ryd( 3p) 0.00141 0.64392 54 C 4 pz Val( 2p) 1.03419 -0.05626 55 C 4 pz Ryd( 3p) 0.00180 0.67513 56 C 4 dxy Ryd( 3d) 0.00166 2.17082 57 C 4 dxz Ryd( 3d) 0.00023 1.86732 58 C 4 dyz Ryd( 3d) 0.00084 2.24510 59 C 4 dx2y2 Ryd( 3d) 0.00039 1.92228 60 C 4 dz2 Ryd( 3d) 0.00112 2.17788 61 C 5 s Cor( 1s) 2.00000 -10.17757 62 C 5 s Val( 2s) 1.10562 -0.18385 63 C 5 s Ryd( 3s) 0.00030 1.27063 64 C 5 s Ryd( 4s) 0.00003 4.25164 65 C 5 px Val( 2p) 1.24964 -0.07988 66 C 5 px Ryd( 3p) 0.00127 0.65183 67 C 5 py Val( 2p) 1.19414 -0.07111 68 C 5 py Ryd( 3p) 0.00147 0.63766 69 C 5 pz Val( 2p) 1.12053 -0.06057 70 C 5 pz Ryd( 3p) 0.00175 0.61974 71 C 5 dxy Ryd( 3d) 0.00154 2.16655 72 C 5 dxz Ryd( 3d) 0.00014 1.83174 73 C 5 dyz Ryd( 3d) 0.00112 2.20773 74 C 5 dx2y2 Ryd( 3d) 0.00040 1.90049 75 C 5 dz2 Ryd( 3d) 0.00098 2.11213 76 H 6 s Val( 1s) 0.76261 0.10215 77 H 6 s Ryd( 2s) 0.00071 0.65675 78 H 7 s Val( 1s) 0.75651 0.11244 79 H 7 s Ryd( 2s) 0.00131 0.69076 80 H 8 s Val( 1s) 0.77344 0.09533 81 H 8 s Ryd( 2s) 0.00100 0.67009 82 H 9 s Val( 1s) 0.75775 0.08703 83 H 9 s Ryd( 2s) 0.00169 0.67746 84 H 10 s Val( 1s) 0.75335 0.10144 85 H 10 s Ryd( 2s) 0.00197 0.66788 86 Br 11 s Cor( 2s) 2.00000 -50.75813 87 Br 11 s Cor( 1s) 2.00000 -475.08590 88 Br 11 s Cor( 3s) 1.99990 -27.42718 89 Br 11 s Val( 4s) 1.89605 -0.69189 90 Br 11 s Ryd( 5s) 0.00158 0.52310 91 Br 11 s Ryd( 6s) 0.00002 1.62598 92 Br 11 s Ryd( 7s) 0.00000 41.32012 93 Br 11 s Ryd( 8s) 0.00000 40.85968 94 Br 11 px Cor( 2p) 2.00000 -23.24738 95 Br 11 px Cor( 3p) 1.99998 -39.62996 96 Br 11 px Val( 4p) 1.36659 -0.22945 97 Br 11 px Ryd( 5p) 0.00192 0.60251 98 Br 11 py Cor( 2p) 2.00000 -23.24117 99 Br 11 py Cor( 3p) 1.99999 -39.62720 100 Br 11 py Val( 4p) 1.82697 -0.25771 101 Br 11 py Ryd( 5p) 0.00109 0.60262 102 Br 11 pz Cor( 2p) 2.00000 -23.23914 103 Br 11 pz Cor( 3p) 1.99999 -39.62629 104 Br 11 pz Val( 4p) 1.97258 -0.26516 105 Br 11 pz Ryd( 5p) 0.00064 0.64681 106 Br 11 dxy Cor( 3d) 1.99999 -2.62470 107 Br 11 dxy Ryd( 4d) 0.00273 0.82525 108 Br 11 dxz Cor( 3d) 2.00000 -2.62279 109 Br 11 dxz Ryd( 4d) 0.00079 0.66191 110 Br 11 dyz Cor( 3d) 2.00000 -2.61717 111 Br 11 dyz Ryd( 4d) 0.00033 0.58579 112 Br 11 dx2y2 Cor( 3d) 2.00000 -2.62467 113 Br 11 dx2y2 Ryd( 4d) 0.00169 0.75147 114 Br 11 dz2 Cor( 3d) 2.00000 -2.61846 115 Br 11 dz2 Ryd( 4d) 0.00111 0.65906 116 H 12 s Val( 1s) 0.74198 0.10438 117 H 12 s Ryd( 2s) 0.00234 0.63127 118 H 13 s Val( 1s) 0.75775 0.08703 119 H 13 s Ryd( 2s) 0.00169 0.67746 120 H 14 s Val( 1s) 0.75335 0.10144 121 H 14 s Ryd( 2s) 0.00197 0.66788 122 H 15 s Val( 1s) 0.76261 0.10215 123 H 15 s Ryd( 2s) 0.00071 0.65675 124 H 16 s Val( 1s) 0.77344 0.09533 125 H 16 s Ryd( 2s) 0.00100 0.67009 126 H 17 s Val( 1s) 0.75651 0.11244 127 H 17 s Ryd( 2s) 0.00131 0.69076 Population inversion found on atom Br 11 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67892 2.00000 4.66993 0.00900 6.67892 C 2 -0.47610 2.00000 4.46419 0.01192 6.47610 C 3 -0.25102 2.00000 4.23225 0.01878 6.25102 C 4 -0.47610 2.00000 4.46419 0.01192 6.47610 C 5 -0.67892 2.00000 4.66993 0.00900 6.67892 H 6 0.23669 0.00000 0.76261 0.00071 0.76331 H 7 0.24219 0.00000 0.75651 0.00131 0.75781 H 8 0.22556 0.00000 0.77344 0.00100 0.77444 H 9 0.24055 0.00000 0.75775 0.00169 0.75945 H 10 0.24468 0.00000 0.75335 0.00197 0.75532 Br 11 -0.07395 27.99984 7.06220 0.01191 35.07395 H 12 0.25569 0.00000 0.74198 0.00234 0.74431 H 13 0.24055 0.00000 0.75775 0.00169 0.75945 H 14 0.24468 0.00000 0.75335 0.00197 0.75532 H 15 0.23669 0.00000 0.76261 0.00071 0.76331 H 16 0.22556 0.00000 0.77344 0.00100 0.77444 H 17 0.24219 0.00000 0.75651 0.00131 0.75781 ==================================================================== * Total * 0.00000 37.99983 37.91195 0.08822 76.00000 Natural Population --------------------------------------------------------- Core 37.99983 ( 99.9996% of 38) Valence 37.91195 ( 99.7683% of 38) Natural Minimal Basis 75.91178 ( 99.8839% of 76) Natural Rydberg Basis 0.08822 ( 0.1161% of 76) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56) C 2 [core]2s( 1.04)2p( 3.42)3p( 0.01) C 3 [core]2s( 1.06)2p( 3.18)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.04)2p( 3.42)3p( 0.01) C 5 [core]2s( 1.11)2p( 3.56) H 6 1s( 0.76) H 7 1s( 0.76) H 8 1s( 0.77) H 9 1s( 0.76) H 10 1s( 0.75) Br 11 [core]4s( 1.90)4p( 5.17)4d( 0.01) H 12 1s( 0.74) H 13 1s( 0.76) H 14 1s( 0.75) H 15 1s( 0.76) H 16 1s( 0.77) H 17 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 75.70605 0.29395 19 16 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 37.99983 (100.000% of 38) Valence Lewis 37.70622 ( 99.227% of 38) ================== ============================= Total Lewis 75.70605 ( 99.613% of 76) ----------------------------------------------------- Valence non-Lewis 0.23807 ( 0.313% of 76) Rydberg non-Lewis 0.05588 ( 0.074% of 76) ================== ============================= Total non-Lewis 0.29395 ( 0.387% of 76) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1)Br 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 2)Br 11 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99990) CR ( 3)Br 11 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 4)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 5)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 6)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 7)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 8)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 9)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR (10)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR (11)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR (12)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR (13)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 19. (2.00000) CR (14)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 20. (1.99645) LP ( 1)Br 11 s( 88.59%)p 0.13( 11.41%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9412 0.0066 0.0001 0.0000 0.0000 0.0000 0.0000 -0.3116 -0.0046 0.0000 0.0000 0.1301 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0000 -0.0013 21. (1.98428) LP ( 2)Br 11 s( 0.05%)p99.99( 99.93%)d 0.35( 0.02%) 0.0000 0.0000 0.0000 0.0226 -0.0021 0.0008 -0.0001 0.0000 0.0000 0.0000 0.4425 -0.0046 0.0000 0.0000 0.8963 -0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0106 0.0000 -0.0016 22. (1.97315) LP ( 3)Br 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0109 0.0000 0.0000 0.0000 -0.0118 0.0000 0.0054 0.0000 0.0000 0.0000 0.0000 23. (1.99040) BD ( 1) C 1- C 2 ( 48.82%) 0.6987* C 1 s( 28.18%)p 2.55( 71.76%)d 0.00( 0.05%) 0.0000 0.5308 -0.0105 -0.0029 -0.0012 -0.0014 0.4476 0.0141 -0.7191 -0.0004 -0.0001 0.0002 -0.0178 -0.0057 0.0136 ( 51.18%) 0.7154* C 2 s( 27.84%)p 2.59( 72.11%)d 0.00( 0.05%) 0.0000 0.5275 -0.0130 -0.0018 0.0051 -0.0005 -0.4612 0.0101 0.7128 0.0138 -0.0001 -0.0005 -0.0175 -0.0064 0.0108 24. (1.98918) BD ( 1) C 1- H 15 ( 61.81%) 0.7862* C 1 s( 23.93%)p 3.17( 75.98%)d 0.00( 0.09%) 0.0000 0.4892 0.0009 0.0009 -0.1080 0.0017 0.5249 -0.0132 0.6874 0.0032 -0.0041 -0.0052 0.0243 -0.0098 0.0116 ( 38.19%) 0.6180* H 15 s(100.00%) 1.0000 0.0002 25. (1.99093) BD ( 1) C 1- H 16 ( 61.38%) 0.7834* C 1 s( 23.58%)p 3.24( 76.33%)d 0.00( 0.09%) 0.0000 0.4856 0.0041 0.0008 -0.6514 0.0041 -0.5820 -0.0031 -0.0033 0.0161 0.0258 0.0011 0.0007 0.0035 -0.0143 ( 38.62%) 0.6215* H 16 s(100.00%) 1.0000 0.0011 26. (1.99041) BD ( 1) C 1- H 17 ( 62.31%) 0.7894* C 1 s( 24.29%)p 3.11( 75.62%)d 0.00( 0.09%) 0.0000 0.4929 0.0037 0.0008 0.7502 -0.0061 -0.4291 -0.0030 0.0951 0.0142 -0.0216 0.0038 -0.0026 0.0131 -0.0141 ( 37.69%) 0.6139* H 17 s(100.00%) 1.0000 0.0022 27. (1.98579) BD ( 1) C 2- C 3 ( 48.73%) 0.6981* C 2 s( 27.24%)p 2.67( 72.70%)d 0.00( 0.06%) 0.0000 0.5218 -0.0109 -0.0015 0.0982 0.0011 -0.4805 -0.0044 -0.6974 -0.0062 -0.0024 -0.0031 0.0197 -0.0064 0.0128 ( 51.27%) 0.7160* C 3 s( 30.86%)p 2.24( 69.08%)d 0.00( 0.06%) 0.0000 0.5554 -0.0144 -0.0011 -0.0279 -0.0060 0.4362 0.0038 0.7068 0.0106 -0.0008 -0.0016 0.0181 -0.0064 0.0139 28. (1.96674) BD ( 1) C 2- H 13 ( 61.99%) 0.7874* C 2 s( 22.15%)p 3.51( 77.76%)d 0.00( 0.09%) 0.0000 0.4705 0.0107 0.0015 -0.7622 0.0136 0.4391 0.0081 -0.0585 0.0102 -0.0220 0.0058 -0.0024 0.0146 -0.0141 ( 38.01%) 0.6165* H 13 s(100.00%) 1.0000 0.0032 29. (1.98067) BD ( 1) C 2- H 14 ( 62.44%) 0.7902* C 2 s( 22.79%)p 3.38( 77.12%)d 0.00( 0.09%) 0.0000 0.4773 0.0093 0.0015 0.6385 -0.0140 0.6018 0.0024 0.0318 0.0086 0.0258 -0.0008 -0.0001 0.0019 -0.0147 ( 37.56%) 0.6129* H 14 s(100.00%) 1.0000 0.0034 30. (1.98579) BD ( 1) C 3- C 4 ( 51.27%) 0.7160* C 3 s( 30.86%)p 2.24( 69.08%)d 0.00( 0.06%) 0.0000 0.5554 -0.0144 -0.0011 -0.0279 -0.0060 0.4362 0.0038 -0.7068 -0.0106 -0.0008 0.0016 -0.0181 -0.0064 0.0139 ( 48.73%) 0.6981* C 4 s( 27.24%)p 2.67( 72.70%)d 0.00( 0.06%) 0.0000 0.5218 -0.0109 -0.0015 0.0982 0.0011 -0.4805 -0.0044 0.6974 0.0062 -0.0024 0.0031 -0.0197 -0.0064 0.0128 31. (1.98194) BD ( 1) C 3-Br 11 ( 44.84%) 0.6697* C 3 s( 13.22%)p 6.56( 86.65%)d 0.01( 0.13%) 0.0000 -0.3623 -0.0304 -0.0014 -0.8369 0.0298 0.4064 -0.0034 0.0000 0.0000 0.0267 0.0000 0.0000 -0.0185 0.0168 ( 55.16%) 0.7427*Br 11 s( 11.44%)p 7.71( 88.18%)d 0.03( 0.38%) 0.0000 0.0000 0.0000 0.3364 -0.0347 -0.0003 0.0002 0.0001 0.0000 0.0000 0.8377 0.0385 0.0000 0.0000 -0.4221 -0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0444 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0313 0.0000 0.0291 32. (1.98214) BD ( 1) C 3- H 12 ( 63.24%) 0.7953* C 3 s( 25.16%)p 2.97( 74.74%)d 0.00( 0.10%) 0.0000 0.5016 0.0059 0.0011 -0.5432 0.0023 -0.6725 -0.0056 0.0000 0.0000 0.0275 0.0000 0.0000 -0.0059 -0.0149 ( 36.76%) 0.6063* H 12 s(100.00%) 1.0000 0.0055 33. (1.99040) BD ( 1) C 4- C 5 ( 51.18%) 0.7154* C 4 s( 27.84%)p 2.59( 72.11%)d 0.00( 0.05%) 0.0000 0.5275 -0.0130 -0.0018 0.0051 -0.0005 -0.4612 0.0101 -0.7128 -0.0138 -0.0001 0.0005 0.0175 -0.0064 0.0108 ( 48.82%) 0.6987* C 5 s( 28.18%)p 2.55( 71.76%)d 0.00( 0.05%) 0.0000 0.5308 -0.0105 -0.0029 -0.0012 -0.0014 0.4476 0.0141 0.7191 0.0004 -0.0001 -0.0002 0.0178 -0.0057 0.0136 34. (1.96674) BD ( 1) C 4- H 9 ( 61.99%) 0.7874* C 4 s( 22.15%)p 3.51( 77.76%)d 0.00( 0.09%) 0.0000 0.4705 0.0107 0.0015 -0.7622 0.0136 0.4391 0.0081 0.0585 -0.0102 -0.0220 -0.0058 0.0024 0.0146 -0.0141 ( 38.01%) 0.6165* H 9 s(100.00%) 1.0000 0.0032 35. (1.98067) BD ( 1) C 4- H 10 ( 62.44%) 0.7902* C 4 s( 22.79%)p 3.38( 77.12%)d 0.00( 0.09%) 0.0000 0.4773 0.0093 0.0015 0.6385 -0.0140 0.6018 0.0024 -0.0318 -0.0086 0.0258 0.0008 0.0001 0.0019 -0.0147 ( 37.56%) 0.6129* H 10 s(100.00%) 1.0000 0.0034 36. (1.98918) BD ( 1) C 5- H 6 ( 61.81%) 0.7862* C 5 s( 23.93%)p 3.17( 75.98%)d 0.00( 0.09%) 0.0000 0.4892 0.0009 0.0009 -0.1080 0.0017 0.5249 -0.0132 -0.6874 -0.0032 -0.0041 0.0052 -0.0243 -0.0098 0.0116 ( 38.19%) 0.6180* H 6 s(100.00%) 1.0000 0.0002 37. (1.99041) BD ( 1) C 5- H 7 ( 62.31%) 0.7894* C 5 s( 24.29%)p 3.11( 75.62%)d 0.00( 0.09%) 0.0000 0.4929 0.0037 0.0008 0.7502 -0.0061 -0.4291 -0.0030 -0.0951 -0.0142 -0.0216 -0.0038 0.0026 0.0131 -0.0141 ( 37.69%) 0.6139* H 7 s(100.00%) 1.0000 0.0022 38. (1.99093) BD ( 1) C 5- H 8 ( 61.38%) 0.7834* C 5 s( 23.58%)p 3.24( 76.33%)d 0.00( 0.09%) 0.0000 0.4856 0.0041 0.0008 -0.6514 0.0041 -0.5820 -0.0031 0.0033 -0.0161 0.0258 -0.0011 -0.0007 0.0035 -0.0143 ( 38.62%) 0.6215* H 8 s(100.00%) 1.0000 0.0011 ---------------- non-Lewis ---------------------------------------------------- 39. (0.00611) BD*( 1) C 1- C 2 ( 51.18%) 0.7154* C 1 s( 28.18%)p 2.55( 71.76%)d 0.00( 0.05%) 0.0000 0.5308 -0.0105 -0.0029 -0.0012 -0.0014 0.4476 0.0141 -0.7191 -0.0004 -0.0001 0.0002 -0.0178 -0.0057 0.0136 ( 48.82%) -0.6987* C 2 s( 27.84%)p 2.59( 72.11%)d 0.00( 0.05%) 0.0000 0.5275 -0.0130 -0.0018 0.0051 -0.0005 -0.4612 0.0101 0.7128 0.0138 -0.0001 -0.0005 -0.0175 -0.0064 0.0108 40. (0.00460) BD*( 1) C 1- H 15 ( 38.19%) 0.6180* C 1 s( 23.93%)p 3.17( 75.98%)d 0.00( 0.09%) 0.0000 -0.4892 -0.0009 -0.0009 0.1080 -0.0017 -0.5249 0.0132 -0.6874 -0.0032 0.0041 0.0052 -0.0243 0.0098 -0.0116 ( 61.81%) -0.7862* H 15 s(100.00%) -1.0000 -0.0002 41. (0.00727) BD*( 1) C 1- H 16 ( 38.62%) 0.6215* C 1 s( 23.58%)p 3.24( 76.33%)d 0.00( 0.09%) 0.0000 -0.4856 -0.0041 -0.0008 0.6514 -0.0041 0.5820 0.0031 0.0033 -0.0161 -0.0258 -0.0011 -0.0007 -0.0035 0.0143 ( 61.38%) -0.7834* H 16 s(100.00%) -1.0000 -0.0011 42. (0.01017) BD*( 1) C 1- H 17 ( 37.69%) 0.6139* C 1 s( 24.29%)p 3.11( 75.62%)d 0.00( 0.09%) 0.0000 -0.4929 -0.0037 -0.0008 -0.7502 0.0061 0.4291 0.0030 -0.0951 -0.0142 0.0216 -0.0038 0.0026 -0.0131 0.0141 ( 62.31%) -0.7894* H 17 s(100.00%) -1.0000 -0.0022 43. (0.02257) BD*( 1) C 2- C 3 ( 51.27%) 0.7160* C 2 s( 27.24%)p 2.67( 72.70%)d 0.00( 0.06%) 0.0000 -0.5218 0.0109 0.0015 -0.0982 -0.0011 0.4805 0.0044 0.6974 0.0062 0.0024 0.0031 -0.0197 0.0064 -0.0128 ( 48.73%) -0.6981* C 3 s( 30.86%)p 2.24( 69.08%)d 0.00( 0.06%) 0.0000 -0.5554 0.0144 0.0011 0.0279 0.0060 -0.4362 -0.0038 -0.7068 -0.0106 0.0008 0.0016 -0.0181 0.0064 -0.0139 44. (0.01653) BD*( 1) C 2- H 13 ( 38.01%) 0.6165* C 2 s( 22.15%)p 3.51( 77.76%)d 0.00( 0.09%) 0.0000 -0.4705 -0.0107 -0.0015 0.7622 -0.0136 -0.4391 -0.0081 0.0585 -0.0102 0.0220 -0.0058 0.0024 -0.0146 0.0141 ( 61.99%) -0.7874* H 13 s(100.00%) -1.0000 -0.0032 45. (0.01494) BD*( 1) C 2- H 14 ( 37.56%) 0.6129* C 2 s( 22.79%)p 3.38( 77.12%)d 0.00( 0.09%) 0.0000 -0.4773 -0.0093 -0.0015 -0.6385 0.0140 -0.6018 -0.0024 -0.0318 -0.0086 -0.0258 0.0008 0.0001 -0.0019 0.0147 ( 62.44%) -0.7902* H 14 s(100.00%) -1.0000 -0.0034 46. (0.02257) BD*( 1) C 3- C 4 ( 48.73%) 0.6981* C 3 s( 30.86%)p 2.24( 69.08%)d 0.00( 0.06%) 0.0000 0.5554 -0.0144 -0.0011 -0.0279 -0.0060 0.4362 0.0038 -0.7068 -0.0106 -0.0008 0.0016 -0.0181 -0.0064 0.0139 ( 51.27%) -0.7160* C 4 s( 27.24%)p 2.67( 72.70%)d 0.00( 0.06%) 0.0000 0.5218 -0.0109 -0.0015 0.0982 0.0011 -0.4805 -0.0044 0.6974 0.0062 -0.0024 0.0031 -0.0197 -0.0064 0.0128 47. (0.05253) BD*( 1) C 3-Br 11 ( 55.16%) 0.7427* C 3 s( 13.22%)p 6.56( 86.65%)d 0.01( 0.13%) 0.0000 0.3623 0.0304 0.0014 0.8369 -0.0298 -0.4064 0.0034 0.0000 0.0000 -0.0267 0.0000 0.0000 0.0185 -0.0168 ( 44.84%) -0.6697*Br 11 s( 11.44%)p 7.71( 88.18%)d 0.03( 0.38%) 0.0000 0.0000 0.0000 -0.3364 0.0347 0.0003 -0.0002 -0.0001 0.0000 0.0000 -0.8377 -0.0385 0.0000 0.0000 0.4221 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0313 0.0000 -0.0291 48. (0.02119) BD*( 1) C 3- H 12 ( 36.76%) 0.6063* C 3 s( 25.16%)p 2.97( 74.74%)d 0.00( 0.10%) 0.0000 -0.5016 -0.0059 -0.0011 0.5432 -0.0023 0.6725 0.0056 0.0000 0.0000 -0.0275 0.0000 0.0000 0.0059 0.0149 ( 63.24%) -0.7953* H 12 s(100.00%) -1.0000 -0.0055 49. (0.00611) BD*( 1) C 4- C 5 ( 48.82%) 0.6987* C 4 s( 27.84%)p 2.59( 72.11%)d 0.00( 0.05%) 0.0000 -0.5275 0.0130 0.0018 -0.0051 0.0005 0.4612 -0.0101 0.7128 0.0138 0.0001 -0.0005 -0.0175 0.0064 -0.0108 ( 51.18%) -0.7154* C 5 s( 28.18%)p 2.55( 71.76%)d 0.00( 0.05%) 0.0000 -0.5308 0.0105 0.0029 0.0012 0.0014 -0.4476 -0.0141 -0.7191 -0.0004 0.0001 0.0002 -0.0178 0.0057 -0.0136 50. (0.01653) BD*( 1) C 4- H 9 ( 38.01%) 0.6165* C 4 s( 22.15%)p 3.51( 77.76%)d 0.00( 0.09%) 0.0000 -0.4705 -0.0107 -0.0015 0.7622 -0.0136 -0.4391 -0.0081 -0.0585 0.0102 0.0220 0.0058 -0.0024 -0.0146 0.0141 ( 61.99%) -0.7874* H 9 s(100.00%) -1.0000 -0.0032 51. (0.01494) BD*( 1) C 4- H 10 ( 37.56%) 0.6129* C 4 s( 22.79%)p 3.38( 77.12%)d 0.00( 0.09%) 0.0000 -0.4773 -0.0093 -0.0015 -0.6385 0.0140 -0.6018 -0.0024 0.0318 0.0086 -0.0258 -0.0008 -0.0001 -0.0019 0.0147 ( 62.44%) -0.7902* H 10 s(100.00%) -1.0000 -0.0034 52. (0.00460) BD*( 1) C 5- H 6 ( 38.19%) 0.6180* C 5 s( 23.93%)p 3.17( 75.98%)d 0.00( 0.09%) 0.0000 -0.4892 -0.0009 -0.0009 0.1080 -0.0017 -0.5249 0.0132 0.6874 0.0032 0.0041 -0.0052 0.0243 0.0098 -0.0116 ( 61.81%) -0.7862* H 6 s(100.00%) -1.0000 -0.0002 53. (0.01017) BD*( 1) C 5- H 7 ( 37.69%) 0.6139* C 5 s( 24.29%)p 3.11( 75.62%)d 0.00( 0.09%) 0.0000 -0.4929 -0.0037 -0.0008 -0.7502 0.0061 0.4291 0.0030 0.0951 0.0142 0.0216 0.0038 -0.0026 -0.0131 0.0141 ( 62.31%) -0.7894* H 7 s(100.00%) -1.0000 -0.0022 54. (0.00727) BD*( 1) C 5- H 8 ( 38.62%) 0.6215* C 5 s( 23.58%)p 3.24( 76.33%)d 0.00( 0.09%) 0.0000 -0.4856 -0.0041 -0.0008 0.6514 -0.0041 0.5820 0.0031 -0.0033 0.0161 -0.0258 0.0011 0.0007 -0.0035 0.0143 ( 61.38%) -0.7834* H 8 s(100.00%) -1.0000 -0.0011 55. (0.00237) RY ( 1) C 1 s( 2.91%)p30.91( 89.98%)d 2.44( 7.11%) 0.0000 -0.0097 0.1697 -0.0153 -0.0002 0.0112 0.0154 0.6449 0.0121 0.6952 0.0334 0.0030 -0.1419 -0.0598 -0.2151 56. (0.00146) RY ( 2) C 1 s( 0.04%)p99.99( 84.01%)d99.99( 15.94%) 0.0000 -0.0015 0.0209 -0.0010 -0.0185 -0.9154 0.0012 -0.0206 0.0006 0.0366 -0.3216 0.2291 -0.0236 0.0508 -0.0193 57. (0.00016) RY ( 3) C 1 s( 13.05%)p 6.35( 82.85%)d 0.31( 4.10%) 0.0000 0.0125 0.2803 -0.2275 -0.0022 -0.0085 -0.0113 0.6318 0.0178 -0.6548 -0.0249 0.0655 -0.1486 -0.0235 0.1160 58. (0.00012) RY ( 4) C 1 s( 58.16%)p 0.17( 9.94%)d 0.55( 31.90%) 0.0000 -0.0029 0.7269 -0.2309 0.0023 -0.0128 -0.0047 -0.2217 -0.0134 0.2233 0.0145 -0.1128 0.1442 0.0830 0.5276 59. (0.00002) RY ( 5) C 1 s( 8.50%)p 1.20( 10.19%)d 9.56( 81.31%) 60. (0.00001) RY ( 6) C 1 s( 6.25%)p 1.22( 7.65%)d13.78( 86.10%) 61. (0.00000) RY ( 7) C 1 s( 64.56%)p 0.02( 1.16%)d 0.53( 34.28%) 62. (0.00000) RY ( 8) C 1 s( 14.37%)p 0.37( 5.28%)d 5.59( 80.35%) 63. (0.00000) RY ( 9) C 1 s( 5.86%)p 1.03( 6.06%)d15.02( 88.07%) 64. (0.00000) RY (10) C 1 s( 26.30%)p 0.12( 3.18%)d 2.68( 70.52%) 65. (0.00346) RY ( 1) C 2 s( 0.13%)p99.99( 92.46%)d55.22( 7.41%) 0.0000 0.0008 0.0365 -0.0023 -0.0281 -0.9587 -0.0047 -0.0667 -0.0015 -0.0157 0.2601 -0.0464 0.0321 -0.0521 -0.0231 66. (0.00234) RY ( 2) C 2 s( 5.72%)p15.36( 87.83%)d 1.13( 6.45%) 0.0000 -0.0027 0.2369 -0.0324 -0.0007 0.0624 -0.0121 -0.6613 0.0005 0.6610 0.0244 0.0258 0.1097 -0.0691 -0.2155 67. (0.00072) RY ( 3) C 2 s( 11.53%)p 4.95( 57.08%)d 2.72( 31.38%) 0.0000 0.0120 0.3380 -0.0300 -0.0006 0.0597 -0.0133 -0.4069 0.0043 -0.6337 0.0168 0.0164 -0.3354 -0.0905 -0.4389 68. (0.00026) RY ( 4) C 2 s( 57.18%)p 0.02( 1.29%)d 0.73( 41.53%) 0.0000 0.0021 0.7201 -0.2307 0.0005 0.0153 -0.0025 0.1090 0.0015 -0.0284 0.0729 0.3803 0.0461 -0.0685 0.5084 69. (0.00021) RY ( 5) C 2 s( 1.68%)p 9.46( 15.92%)d48.95( 82.40%) 0.0000 -0.0053 0.0698 0.1092 0.0193 -0.1657 -0.0182 0.3182 -0.0072 0.1724 -0.4231 0.6232 -0.0711 0.1280 -0.4849 70. (0.00013) RY ( 6) C 2 s( 24.80%)p 0.68( 16.91%)d 2.35( 58.29%) 0.0000 -0.0040 0.4640 -0.1808 0.0096 -0.0435 -0.0168 0.3673 -0.0054 0.1786 -0.2156 -0.6583 -0.0698 0.1861 -0.2520 71. (0.00008) RY ( 7) C 2 s( 2.92%)p 6.80( 19.82%)d26.49( 77.26%) 72. (0.00004) RY ( 8) C 2 s( 16.64%)p 0.37( 6.20%)d 4.64( 77.16%) 73. (0.00001) RY ( 9) C 2 s( 78.56%)p 0.02( 1.41%)d 0.25( 20.02%) 74. (0.00000) RY (10) C 2 s( 0.81%)p 1.71( 1.38%)d99.99( 97.81%) 75. (0.00440) RY ( 1) C 3 s( 0.00%)p 1.00( 95.84%)d 0.04( 4.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0158 0.9789 0.0000 -0.2021 0.0269 0.0000 0.0000 76. (0.00414) RY ( 2) C 3 s( 1.63%)p55.25( 90.20%)d 5.00( 8.17%) 0.0000 -0.0027 0.1241 -0.0305 -0.0097 -0.0161 -0.0018 0.9495 0.0000 0.0000 -0.1257 0.0000 0.0000 -0.2315 -0.1108 77. (0.00326) RY ( 3) C 3 s( 1.78%)p46.83( 83.51%)d 8.25( 14.71%) 0.0000 -0.0126 0.1329 0.0038 -0.0428 -0.9120 0.0101 -0.0383 0.0000 0.0000 -0.3251 0.0000 0.0000 0.1900 -0.0723 78. (0.00087) RY ( 4) C 3 s( 49.81%)p 0.01( 0.71%)d 0.99( 49.48%) 0.0000 0.0029 0.7035 -0.0562 -0.0077 0.0536 0.0412 -0.0493 0.0000 0.0000 0.3942 0.0000 0.0000 0.2219 -0.5387 79. (0.00044) RY ( 5) C 3 s( 0.00%)p 1.00( 3.09%)d31.39( 96.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.1751 0.0000 0.7641 -0.6207 0.0000 0.0000 80. (0.00042) RY ( 6) C 3 s( 4.41%)p 1.93( 8.52%)d19.76( 87.07%) 0.0000 -0.0072 0.1674 -0.1264 0.0161 -0.2508 -0.0088 0.1482 0.0000 0.0000 0.6346 0.0000 0.0000 0.0602 0.6815 81. (0.00019) RY ( 7) C 3 s( 0.00%)p 1.00( 1.14%)d87.10( 98.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0203 0.1046 0.0000 0.6126 0.7831 0.0000 0.0000 82. (0.00008) RY ( 8) C 3 s( 30.18%)p 0.31( 9.35%)d 2.00( 60.47%) 83. (0.00002) RY ( 9) C 3 s( 53.63%)p 0.06( 3.41%)d 0.80( 42.96%) 84. (0.00000) RY (10) C 3 s( 58.45%)p 0.08( 4.69%)d 0.63( 36.86%) 85. (0.00346) RY ( 1) C 4 s( 0.13%)p99.99( 92.46%)d55.22( 7.41%) 0.0000 0.0008 0.0365 -0.0023 -0.0281 -0.9587 -0.0047 -0.0667 0.0015 0.0157 0.2601 0.0464 -0.0321 -0.0521 -0.0231 86. (0.00234) RY ( 2) C 4 s( 5.72%)p15.36( 87.83%)d 1.13( 6.45%) 0.0000 -0.0027 0.2369 -0.0324 -0.0007 0.0624 -0.0121 -0.6613 -0.0005 -0.6610 0.0244 -0.0258 -0.1097 -0.0691 -0.2155 87. (0.00072) RY ( 3) C 4 s( 11.53%)p 4.95( 57.08%)d 2.72( 31.38%) 0.0000 0.0120 0.3380 -0.0300 -0.0006 0.0597 -0.0133 -0.4069 -0.0043 0.6337 0.0168 -0.0164 0.3354 -0.0905 -0.4389 88. (0.00026) RY ( 4) C 4 s( 57.18%)p 0.02( 1.29%)d 0.73( 41.53%) 0.0000 0.0021 0.7201 -0.2307 0.0005 0.0153 -0.0025 0.1090 -0.0015 0.0284 0.0729 -0.3803 -0.0461 -0.0685 0.5084 89. (0.00021) RY ( 5) C 4 s( 1.68%)p 9.46( 15.92%)d48.95( 82.40%) 0.0000 -0.0053 0.0698 0.1092 0.0193 -0.1657 -0.0182 0.3182 0.0072 -0.1724 -0.4231 -0.6232 0.0711 0.1280 -0.4849 90. (0.00013) RY ( 6) C 4 s( 24.80%)p 0.68( 16.91%)d 2.35( 58.29%) 0.0000 -0.0040 0.4640 -0.1808 0.0096 -0.0435 -0.0168 0.3673 0.0054 -0.1786 -0.2156 0.6583 0.0698 0.1861 -0.2520 91. (0.00008) RY ( 7) C 4 s( 2.92%)p 6.80( 19.82%)d26.49( 77.26%) 92. (0.00004) RY ( 8) C 4 s( 16.64%)p 0.37( 6.20%)d 4.64( 77.16%) 93. (0.00001) RY ( 9) C 4 s( 78.56%)p 0.02( 1.41%)d 0.25( 20.02%) 94. (0.00000) RY (10) C 4 s( 0.81%)p 1.71( 1.38%)d99.99( 97.81%) 95. (0.00237) RY ( 1) C 5 s( 2.91%)p30.91( 89.98%)d 2.44( 7.11%) 0.0000 -0.0097 0.1697 -0.0153 -0.0002 0.0112 0.0154 0.6449 -0.0121 -0.6952 0.0334 -0.0030 0.1419 -0.0598 -0.2151 96. (0.00146) RY ( 2) C 5 s( 0.04%)p99.99( 84.01%)d99.99( 15.94%) 0.0000 -0.0015 0.0209 -0.0010 -0.0185 -0.9154 0.0012 -0.0206 -0.0006 -0.0366 -0.3216 -0.2291 0.0236 0.0508 -0.0193 97. (0.00016) RY ( 3) C 5 s( 13.05%)p 6.35( 82.85%)d 0.31( 4.10%) 0.0000 0.0125 0.2803 -0.2275 -0.0022 -0.0085 -0.0113 0.6318 -0.0178 0.6548 -0.0249 -0.0655 0.1486 -0.0235 0.1160 98. (0.00012) RY ( 4) C 5 s( 58.16%)p 0.17( 9.94%)d 0.55( 31.90%) 0.0000 -0.0029 0.7269 -0.2309 0.0023 -0.0128 -0.0047 -0.2217 0.0134 -0.2233 0.0145 0.1128 -0.1442 0.0830 0.5276 99. (0.00002) RY ( 5) C 5 s( 8.50%)p 1.20( 10.19%)d 9.56( 81.31%) 100. (0.00001) RY ( 6) C 5 s( 6.25%)p 1.22( 7.65%)d13.78( 86.10%) 101. (0.00000) RY ( 7) C 5 s( 64.56%)p 0.02( 1.16%)d 0.53( 34.28%) 102. (0.00000) RY ( 8) C 5 s( 14.37%)p 0.37( 5.28%)d 5.59( 80.35%) 103. (0.00000) RY ( 9) C 5 s( 5.86%)p 1.03( 6.06%)d15.02( 88.07%) 104. (0.00000) RY (10) C 5 s( 26.30%)p 0.12( 3.18%)d 2.68( 70.52%) 105. (0.00071) RY ( 1) H 6 s(100.00%) -0.0002 1.0000 106. (0.00131) RY ( 1) H 7 s(100.00%) -0.0022 1.0000 107. (0.00100) RY ( 1) H 8 s(100.00%) -0.0011 1.0000 108. (0.00170) RY ( 1) H 9 s(100.00%) -0.0032 1.0000 109. (0.00198) RY ( 1) H 10 s(100.00%) -0.0034 1.0000 110. (0.00131) RY ( 1)Br 11 s( 10.16%)p 3.67( 37.29%)d 5.17( 52.55%) 0.0000 0.0000 0.0000 0.0092 0.3184 -0.0053 0.0116 0.0016 0.0000 0.0000 0.0343 -0.0360 0.0000 0.0000 -0.0194 0.6083 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5927 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4084 0.0000 -0.0867 111. (0.00113) RY ( 2)Br 11 s( 0.00%)p 1.00( 35.33%)d 1.83( 64.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 -0.5944 0.0000 0.0000 0.0000 0.6631 0.0000 -0.4550 0.0000 0.0000 0.0000 0.0000 112. (0.00080) RY ( 3)Br 11 s( 20.46%)p 2.24( 45.85%)d 1.65( 33.69%) 0.0000 0.0000 0.0000 0.0146 0.4464 -0.0716 0.0054 0.0043 0.0000 0.0000 0.0563 -0.6741 0.0000 0.0000 -0.0254 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0795 0.0000 0.0000 0.0000 0.0000 0.0000 0.4120 0.0000 -0.4009 113. (0.00012) RY ( 4)Br 11 s( 0.30%)p39.73( 12.08%)d99.99( 87.62%) 0.0000 0.0000 0.0000 0.0024 -0.0049 -0.0048 0.0500 -0.0221 0.0000 0.0000 0.0107 -0.3466 0.0000 0.0000 -0.0044 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2883 0.0000 0.0000 0.0000 0.0000 0.0000 0.3043 0.0000 0.8370 114. (0.00007) RY ( 5)Br 11 s( 10.87%)p 2.92( 31.70%)d 5.29( 57.44%) 115. (0.00005) RY ( 6)Br 11 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 116. (0.00001) RY ( 7)Br 11 s( 65.25%)p 0.08( 5.32%)d 0.45( 29.43%) 117. (0.00001) RY ( 8)Br 11 s( 82.67%)p 0.16( 13.22%)d 0.05( 4.11%) 118. (0.00000) RY ( 9)Br 11 s( 0.00%)p 1.00( 64.49%)d 0.55( 35.51%) 119. (0.00000) RY (10)Br 11 s( 98.22%)p 0.01( 0.82%)d 0.01( 0.97%) 120. (0.00000) RY (11)Br 11 s( 13.23%)p 4.06( 53.66%)d 2.50( 33.11%) 121. (0.00000) RY (12)Br 11 s( 98.75%)p 0.01( 0.55%)d 0.01( 0.69%) 122. (0.00236) RY ( 1) H 12 s(100.00%) -0.0055 1.0000 123. (0.00170) RY ( 1) H 13 s(100.00%) -0.0032 1.0000 124. (0.00198) RY ( 1) H 14 s(100.00%) -0.0034 1.0000 125. (0.00071) RY ( 1) H 15 s(100.00%) -0.0002 1.0000 126. (0.00100) RY ( 1) H 16 s(100.00%) -0.0011 1.0000 127. (0.00131) RY ( 1) H 17 s(100.00%) -0.0022 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 21. LP ( 2)Br 11 -- -- 90.0 243.0 -- -- -- -- 22. LP ( 3)Br 11 -- -- 0.7 159.1 -- -- -- -- 27. BD ( 1) C 2- C 3 146.9 279.4 145.1 281.0 2.1 32.3 95.1 2.4 30. BD ( 1) C 3- C 4 146.9 99.4 147.7 95.1 2.4 34.9 281.0 2.1 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 20. LP ( 1)Br 11 77. RY ( 3) C 3 0.56 1.73 0.028 21. LP ( 2)Br 11 43. BD*( 1) C 2- C 3 0.57 0.64 0.017 21. LP ( 2)Br 11 46. BD*( 1) C 3- C 4 0.57 0.64 0.017 21. LP ( 2)Br 11 48. BD*( 1) C 3- H 12 1.86 0.73 0.033 21. LP ( 2)Br 11 76. RY ( 2) C 3 0.85 1.08 0.027 22. LP ( 3)Br 11 42. BD*( 1) C 1- H 17 0.94 0.73 0.023 22. LP ( 3)Br 11 43. BD*( 1) C 2- C 3 1.61 0.64 0.029 22. LP ( 3)Br 11 44. BD*( 1) C 2- H 13 0.61 0.70 0.019 22. LP ( 3)Br 11 46. BD*( 1) C 3- C 4 1.61 0.64 0.029 22. LP ( 3)Br 11 50. BD*( 1) C 4- H 9 0.61 0.70 0.019 22. LP ( 3)Br 11 53. BD*( 1) C 5- H 7 0.94 0.73 0.023 22. LP ( 3)Br 11 75. RY ( 1) C 3 0.57 1.05 0.022 23. BD ( 1) C 1- C 2 46. BD*( 1) C 3- C 4 1.83 0.89 0.036 23. BD ( 1) C 1- C 2 76. RY ( 2) C 3 0.80 1.32 0.029 24. BD ( 1) C 1- H 15 43. BD*( 1) C 2- C 3 3.35 0.84 0.047 24. BD ( 1) C 1- H 15 67. RY ( 3) C 2 0.51 1.67 0.026 25. BD ( 1) C 1- H 16 45. BD*( 1) C 2- H 14 2.55 0.91 0.043 25. BD ( 1) C 1- H 16 65. RY ( 1) C 2 0.54 1.44 0.025 26. BD ( 1) C 1- H 17 44. BD*( 1) C 2- H 13 2.46 0.90 0.042 26. BD ( 1) C 1- H 17 65. RY ( 1) C 2 0.66 1.44 0.028 27. BD ( 1) C 2- C 3 39. BD*( 1) C 1- C 2 0.52 0.93 0.020 27. BD ( 1) C 2- C 3 40. BD*( 1) C 1- H 15 1.09 1.00 0.030 27. BD ( 1) C 2- C 3 46. BD*( 1) C 3- C 4 0.56 0.92 0.020 27. BD ( 1) C 2- C 3 49. BD*( 1) C 4- C 5 1.74 0.93 0.036 27. BD ( 1) C 2- C 3 55. RY ( 1) C 1 1.16 1.39 0.036 27. BD ( 1) C 2- C 3 86. RY ( 2) C 4 1.32 1.41 0.039 28. BD ( 1) C 2- H 13 42. BD*( 1) C 1- H 17 2.56 0.93 0.044 28. BD ( 1) C 2- H 13 47. BD*( 1) C 3-Br 11 6.22 0.51 0.051 28. BD ( 1) C 2- H 13 56. RY ( 2) C 1 0.71 1.39 0.028 28. BD ( 1) C 2- H 13 77. RY ( 3) C 3 0.52 1.53 0.025 29. BD ( 1) C 2- H 14 41. BD*( 1) C 1- H 16 2.48 0.92 0.043 29. BD ( 1) C 2- H 14 48. BD*( 1) C 3- H 12 2.63 0.92 0.044 29. BD ( 1) C 2- H 14 56. RY ( 2) C 1 0.51 1.39 0.024 29. BD ( 1) C 2- H 14 77. RY ( 3) C 3 0.51 1.53 0.025 30. BD ( 1) C 3- C 4 39. BD*( 1) C 1- C 2 1.74 0.93 0.036 30. BD ( 1) C 3- C 4 43. BD*( 1) C 2- C 3 0.56 0.92 0.020 30. BD ( 1) C 3- C 4 49. BD*( 1) C 4- C 5 0.52 0.93 0.020 30. BD ( 1) C 3- C 4 52. BD*( 1) C 5- H 6 1.09 1.00 0.030 30. BD ( 1) C 3- C 4 66. RY ( 2) C 2 1.32 1.41 0.039 30. BD ( 1) C 3- C 4 95. RY ( 1) C 5 1.16 1.39 0.036 31. BD ( 1) C 3-Br 11 44. BD*( 1) C 2- H 13 2.24 0.91 0.040 31. BD ( 1) C 3-Br 11 50. BD*( 1) C 4- H 9 2.24 0.91 0.040 31. BD ( 1) C 3-Br 11 65. RY ( 1) C 2 0.93 1.46 0.033 31. BD ( 1) C 3-Br 11 85. RY ( 1) C 4 0.93 1.46 0.033 32. BD ( 1) C 3- H 12 45. BD*( 1) C 2- H 14 2.30 0.95 0.042 32. BD ( 1) C 3- H 12 51. BD*( 1) C 4- H 10 2.30 0.95 0.042 32. BD ( 1) C 3- H 12 65. RY ( 1) C 2 0.59 1.48 0.026 32. BD ( 1) C 3- H 12 85. RY ( 1) C 4 0.59 1.48 0.026 33. BD ( 1) C 4- C 5 43. BD*( 1) C 2- C 3 1.83 0.89 0.036 33. BD ( 1) C 4- C 5 76. RY ( 2) C 3 0.80 1.32 0.029 34. BD ( 1) C 4- H 9 47. BD*( 1) C 3-Br 11 6.22 0.51 0.051 34. BD ( 1) C 4- H 9 53. BD*( 1) C 5- H 7 2.56 0.93 0.044 34. BD ( 1) C 4- H 9 77. RY ( 3) C 3 0.52 1.53 0.025 34. BD ( 1) C 4- H 9 96. RY ( 2) C 5 0.71 1.39 0.028 35. BD ( 1) C 4- H 10 48. BD*( 1) C 3- H 12 2.63 0.92 0.044 35. BD ( 1) C 4- H 10 54. BD*( 1) C 5- H 8 2.48 0.92 0.043 35. BD ( 1) C 4- H 10 77. RY ( 3) C 3 0.51 1.53 0.025 35. BD ( 1) C 4- H 10 96. RY ( 2) C 5 0.51 1.39 0.024 36. BD ( 1) C 5- H 6 46. BD*( 1) C 3- C 4 3.35 0.84 0.047 36. BD ( 1) C 5- H 6 87. RY ( 3) C 4 0.51 1.67 0.026 37. BD ( 1) C 5- H 7 50. BD*( 1) C 4- H 9 2.46 0.90 0.042 37. BD ( 1) C 5- H 7 85. RY ( 1) C 4 0.66 1.44 0.028 38. BD ( 1) C 5- H 8 51. BD*( 1) C 4- H 10 2.55 0.91 0.043 38. BD ( 1) C 5- H 8 85. RY ( 1) C 4 0.54 1.44 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H11Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.17757 2. CR ( 1) C 2 2.00000 -10.19629 3. CR ( 1) C 3 2.00000 -10.24499 4. CR ( 1) C 4 2.00000 -10.19629 5. CR ( 1) C 5 2.00000 -10.17757 6. CR ( 1)Br 11 2.00000 -50.75813 7. CR ( 2)Br 11 2.00000 -475.08590 8. CR ( 3)Br 11 1.99990 -27.42718 9. CR ( 4)Br 11 2.00000 -23.24738 10. CR ( 5)Br 11 1.99998 -39.62996 11. CR ( 6)Br 11 2.00000 -23.24117 12. CR ( 7)Br 11 1.99999 -39.62720 13. CR ( 8)Br 11 2.00000 -23.23914 14. CR ( 9)Br 11 1.99999 -39.62629 15. CR (10)Br 11 1.99999 -2.62470 16. CR (11)Br 11 2.00000 -2.62279 17. CR (12)Br 11 2.00000 -2.61717 18. CR (13)Br 11 2.00000 -2.62467 19. CR (14)Br 11 2.00000 -2.61846 20. LP ( 1)Br 11 1.99645 -0.66588 77(v) 21. LP ( 2)Br 11 1.98428 -0.26759 48(v),76(v),43(v),46(v) 22. LP ( 3)Br 11 1.97315 -0.26516 43(v),46(v),42(r),53(r) 44(r),50(r),75(v) 23. BD ( 1) C 1- C 2 1.99040 -0.51649 46(v),76(v) 24. BD ( 1) C 1- H 15 1.98918 -0.46274 43(v),67(v) 25. BD ( 1) C 1- H 16 1.99093 -0.46264 45(v),65(v) 26. BD ( 1) C 1- H 17 1.99041 -0.46012 44(v),65(v) 27. BD ( 1) C 2- C 3 1.98579 -0.54424 49(v),86(v),55(v),40(v) 46(g),39(g) 28. BD ( 1) C 2- H 13 1.96674 -0.46594 47(v),42(v),56(v),77(v) 29. BD ( 1) C 2- H 14 1.98067 -0.46529 48(v),41(v),77(v),56(v) 30. BD ( 1) C 3- C 4 1.98579 -0.54424 39(v),66(v),95(v),52(v) 43(g),49(g) 31. BD ( 1) C 3-Br 11 1.98194 -0.47722 44(v),50(v),65(v),85(v) 32. BD ( 1) C 3- H 12 1.98214 -0.49592 45(v),51(v),65(v),85(v) 33. BD ( 1) C 4- C 5 1.99040 -0.51649 43(v),76(v) 34. BD ( 1) C 4- H 9 1.96674 -0.46594 47(v),53(v),96(v),77(v) 35. BD ( 1) C 4- H 10 1.98067 -0.46529 48(v),54(v),77(v),96(v) 36. BD ( 1) C 5- H 6 1.98918 -0.46274 46(v),87(v) 37. BD ( 1) C 5- H 7 1.99041 -0.46012 50(v),85(v) 38. BD ( 1) C 5- H 8 1.99093 -0.46264 51(v),85(v) ------ non-Lewis ---------------------------------- 39. BD*( 1) C 1- C 2 0.00611 0.38943 40. BD*( 1) C 1- H 15 0.00460 0.45761 41. BD*( 1) C 1- H 16 0.00727 0.45062 42. BD*( 1) C 1- H 17 0.01017 0.46568 43. BD*( 1) C 2- C 3 0.02257 0.37474 44. BD*( 1) C 2- H 13 0.01653 0.43562 45. BD*( 1) C 2- H 14 0.01494 0.45040 46. BD*( 1) C 3- C 4 0.02257 0.37474 47. BD*( 1) C 3-Br 11 0.05253 0.04884 48. BD*( 1) C 3- H 12 0.02119 0.45773 49. BD*( 1) C 4- C 5 0.00611 0.38943 50. BD*( 1) C 4- H 9 0.01653 0.43562 51. BD*( 1) C 4- H 10 0.01494 0.45040 52. BD*( 1) C 5- H 6 0.00460 0.45761 53. BD*( 1) C 5- H 7 0.01017 0.46568 54. BD*( 1) C 5- H 8 0.00727 0.45062 55. RY ( 1) C 1 0.00237 0.85060 56. RY ( 2) C 1 0.00146 0.92055 57. RY ( 3) C 1 0.00016 0.84239 58. RY ( 4) C 1 0.00012 1.67679 59. RY ( 5) C 1 0.00002 1.84168 60. RY ( 6) C 1 0.00001 1.79725 61. RY ( 7) C 1 0.00000 3.20624 62. RY ( 8) C 1 0.00000 1.91464 63. RY ( 9) C 1 0.00000 2.11594 64. RY (10) C 1 0.00000 2.46661 65. RY ( 1) C 2 0.00346 0.98007 66. RY ( 2) C 2 0.00234 0.86936 67. RY ( 3) C 2 0.00072 1.21026 68. RY ( 4) C 2 0.00026 1.93720 69. RY ( 5) C 2 0.00021 1.81954 70. RY ( 6) C 2 0.00013 1.66668 71. RY ( 7) C 2 0.00008 1.87394 72. RY ( 8) C 2 0.00004 2.26186 73. RY ( 9) C 2 0.00001 3.62615 74. RY (10) C 2 0.00000 1.93233 75. RY ( 1) C 3 0.00440 0.77989 76. RY ( 2) C 3 0.00414 0.80840 77. RY ( 3) C 3 0.00326 1.06069 78. RY ( 4) C 3 0.00087 1.68437 79. RY ( 5) C 3 0.00044 2.06623 80. RY ( 6) C 3 0.00042 1.91680 81. RY ( 7) C 3 0.00019 2.01393 82. RY ( 8) C 3 0.00008 1.95235 83. RY ( 9) C 3 0.00002 2.50356 84. RY (10) C 3 0.00000 3.26009 85. RY ( 1) C 4 0.00346 0.98007 86. RY ( 2) C 4 0.00234 0.86936 87. RY ( 3) C 4 0.00072 1.21026 88. RY ( 4) C 4 0.00026 1.93720 89. RY ( 5) C 4 0.00021 1.81954 90. RY ( 6) C 4 0.00013 1.66668 91. RY ( 7) C 4 0.00008 1.87394 92. RY ( 8) C 4 0.00004 2.26186 93. RY ( 9) C 4 0.00001 3.62615 94. RY (10) C 4 0.00000 1.93233 95. RY ( 1) C 5 0.00237 0.85060 96. RY ( 2) C 5 0.00146 0.92055 97. RY ( 3) C 5 0.00016 0.84239 98. RY ( 4) C 5 0.00012 1.67679 99. RY ( 5) C 5 0.00002 1.84168 100. RY ( 6) C 5 0.00001 1.79725 101. RY ( 7) C 5 0.00000 3.20624 102. RY ( 8) C 5 0.00000 1.91464 103. RY ( 9) C 5 0.00000 2.11594 104. RY (10) C 5 0.00000 2.46661 105. RY ( 1) H 6 0.00071 0.65664 106. RY ( 1) H 7 0.00131 0.68946 107. RY ( 1) H 8 0.00100 0.66945 108. RY ( 1) H 9 0.00170 0.67560 109. RY ( 1) H 10 0.00198 0.66588 110. RY ( 1)Br 11 0.00131 0.56419 111. RY ( 2)Br 11 0.00113 0.58187 112. RY ( 3)Br 11 0.00080 0.56502 113. RY ( 4)Br 11 0.00012 0.74505 114. RY ( 5)Br 11 0.00007 0.95803 115. RY ( 6)Br 11 0.00005 0.54161 116. RY ( 7)Br 11 0.00001 1.40128 117. RY ( 8)Br 11 0.00001 1.66140 118. RY ( 9)Br 11 0.00000 0.77104 119. RY (10)Br 11 0.00000 19.82438 120. RY (11)Br 11 0.00000 1.96866 121. RY (12)Br 11 0.00000 60.07255 122. RY ( 1) H 12 0.00236 0.62802 123. RY ( 1) H 13 0.00170 0.67560 124. RY ( 1) H 14 0.00198 0.66588 125. RY ( 1) H 15 0.00071 0.65664 126. RY ( 1) H 16 0.00100 0.66945 127. RY ( 1) H 17 0.00131 0.68946 ------------------------------- Total Lewis 75.70605 ( 99.6132%) Valence non-Lewis 0.23807 ( 0.3133%) Rydberg non-Lewis 0.05588 ( 0.0735%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 11 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 S 2 13 S 2 14 S 3 4 S 3 11 S 3 12 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2673473 words of 99939157 available 16 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 16 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.29395, f(w)=0.83875 converged after 23 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.29395 0.00953 0.83875 0.87770 0.87771 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 3. C 0 1 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 4. C 0 0 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 5. C 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 11. Br 0 0 1 0 0 0 0 0 0 0 3 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 87.06 2 1.28 C 2- C 3, ( C 2- H 13), ( C 3-Br 11), Br 11 3 1.28 C 3- C 4, ( C 3-Br 11), ( C 4- H 9), Br 11 4 0.63 C 3-Br 11, ( C 3- H 12), (Br 11), H 12 5 0.59 ( C 2- C 3), C 3-Br 11, C 2, (Br 11) 6 0.59 ( C 3- C 4), C 3-Br 11, C 4, (Br 11) 7 0.52 C 1- C 2, ( C 1- H 16), ( C 2- H 14), H 16 8 0.52 C 4- C 5, ( C 4- H 10), ( C 5- H 8), H 8 9 0.45 C 1- C 2, ( C 1- H 17), ( C 2- H 13), H 17 10 0.45 C 4- C 5, ( C 4- H 9), ( C 5- H 7), H 7 11 0.44 C 1- C 2, ( C 1- H 17), ( C 2- H 13), H 13 12 0.44 C 4- C 5, ( C 4- H 9), ( C 5- H 7), H 9 13 0.43 C 2- C 3, ( C 2- H 13), ( C 3-Br 11), H 13 14 0.43 C 3- C 4, ( C 3-Br 11), ( C 4- H 9), H 9 15 0.41 C 2- C 3, ( C 2- H 14), ( C 3- H 12), H 14 16 0.41 C 3- C 4, ( C 3- H 12), ( C 4- H 10), H 10 17 0.39 C 1- C 2, ( C 1- H 16), ( C 2- H 14), H 14 18 0.39 C 4- C 5, ( C 4- H 10), ( C 5- H 8), H 10 19 0.38 C 1- C 2, ( C 1- H 15), ( C 2- C 3), C 3 20 0.38 ( C 3- C 4), C 4- C 5, ( C 5- H 6), C 3 21 0.36 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 22 0.36 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 23 0.32 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 24 0.32 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 25 0.29 C 2- C 3, ( C 2- H 14), ( C 3- H 12), H 12 26 0.29 C 3- C 4, ( C 3- H 12), ( C 4- H 10), H 12 27 0.29 C 1- C 2, ( C 1- H 15), ( C 2- C 3), H 15 28 0.29 ( C 3- C 4), C 4- C 5, ( C 5- H 6), H 6 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0036 1.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0179 0.0091 1.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9698 --- 0.9561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0481 --- 0.0555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0116 0.0076 1.0116 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9561 --- 0.9561 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0555 --- 0.0555 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0116 0.0091 1.0179 0.0000 0.0000 0.0000 0.9740 c 0.0000 0.0000 0.9561 --- 0.9698 0.0000 0.0000 0.0000 0.7404 i 0.0000 0.0000 0.0555 --- 0.0481 0.0000 0.0000 0.0000 0.2336 5. C t 0.0000 0.0000 0.0000 1.0179 0.0036 0.9933 0.9912 0.9909 0.0000 c 0.0000 0.0000 0.0000 0.9698 --- 0.7588 0.7471 0.7654 0.0000 i 0.0000 0.0000 0.0000 0.0481 --- 0.2345 0.2440 0.2254 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9933 0.0029 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7588 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2345 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9912 0.0000 0.0045 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7471 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2440 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9909 0.0000 0.0000 0.0052 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7654 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2254 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9740 0.0000 0.0000 0.0000 0.0000 0.0087 c 0.0000 0.0000 0.0000 0.7404 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2336 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7391 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2447 0.0000 0.0000 0.0000 0.0000 0.0000 11. Br t 0.0000 0.0000 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9933 0.9909 0.9912 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7588 0.7654 0.7471 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2345 0.2254 0.2440 2. C t 0.0000 0.0000 0.0000 0.9740 0.9838 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7404 0.7391 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2336 0.2447 0.0000 0.0000 0.0000 3. C t 0.0000 0.9839 0.9796 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8662 0.7201 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1177 0.2595 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. Br t 0.0000 3.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0087 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9932 3.2411 0.7521 2. C 3.9873 3.4054 0.5819 3. C 3.9866 3.4984 0.4882 4. C 3.9873 3.4054 0.5819 5. C 3.9932 3.2411 0.7521 6. H 0.9933 0.7588 0.2345 7. H 0.9912 0.7471 0.2440 8. H 0.9909 0.7654 0.2254 9. H 0.9740 0.7404 0.2336 10. H 0.9838 0.7391 0.2447 11. Br 0.9839 0.8662 0.1177 12. H 0.9796 0.7201 0.2595 13. H 0.9740 0.7404 0.2336 14. H 0.9838 0.7391 0.2447 15. H 0.9933 0.7588 0.2345 16. H 0.9909 0.7654 0.2254 17. H 0.9912 0.7471 0.2440 $NRTSTR STR ! Wgt = 87.06% LONE 11 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 S 2 13 S 2 14 S 3 4 S 3 11 S 3 12 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 END END $END Maximum scratch memory used by NBO was 2898448 words Maximum scratch memory used by G09NBO was 90892 words Read Unf file /scratch/webmo-13362/113997/Gau-9123.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H11Br 3-bromopentane NAtoms= 17 NBasis= 127 NBsUse= 127 ICharg= 0 Multip= 1 NE= 76 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 4000 N= 17 0 0 0 0 Recovered energy= -2768.88148669 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-9\SP\RB3LYP\6-31G(d)\C5H11Br1\BESSELMAN\25-Apr-2017 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C5H11Br 3-bromopentane\\0,1\C\C,1,1.530490023\C,2,1.527286279,1,115. 0279911\C,3,1.527286279,2,113.8696483,1,174.512716,0\C,4,1.530490023,3 ,115.0279911,2,-174.512716,0\H,5,1.095278667,4,110.6153242,3,178.05067 87,0\H,5,1.093849741,4,110.9978674,3,-61.69612893,0\H,5,1.096917163,4, 111.0894597,3,58.40439072,0\H,4,1.100781767,3,106.463826,2,-53.3836993 1,0\H,4,1.097102445,3,108.9490089,2,61.08518012,0\Br,3,2.014508544,2,1 09.1190837,1,-63.31455398,0\H,3,1.093830664,2,110.7723601,1,48.8764232 9,0\H,2,1.100781767,1,109.2274302,3,119.610476,0\H,2,1.097102445,1,110 .2930738,3,-123.6929719,0\H,1,1.095278667,2,110.6153242,3,-178.0506787 ,0\H,1,1.096917163,2,111.0894597,3,-58.40439072,0\H,1,1.093849741,2,11 0.9978674,3,61.69612893,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-276 8.8814867\RMSD=1.905e-09\Dipole=-0.4662893,0.698799,0.2486144\Quadrupo le=-0.1967469,0.1745317,0.0222152,-0.0993788,0.2390092,0.0622271\PG=CS [SG(C1H1Br1),X(C4H10)]\\@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 0 minutes 15.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:28:26 2017.